Kinetics Parameter Optimization via Neural Ordinary Differential Equations

Abstract: Chemical kinetics mechanisms are essential for understanding, analyzing, and simulating complex combustion phenomena. In this study, a Neural Ordinary Differential Equation (Neural ODE) framework is employed to optimize kinetics parameters of reaction mechanisms. Given experimental or high-cost simulated observations as training data, the proposed algorithm can optimally recover the hidden characteristics in the data. Different datasets of various sizes, types, and noise levels are tested. A classic toy problem of stiff Robertson ODE is first used to demonstrate the learning capability, efficiency, and robustness of the Neural ODE approach. A 41-species, 232-reactions JP-10 skeletal mechanism and a 34-species, 121-reactions n-heptane skeletal mechanism are then optimized with species' temporal profiles and ignition delay times, respectively. Results show that the proposed algorithm can optimize stiff chemical models with sufficient accuracy and efficiency. It is noted that the trained mechanism not only fits the data perfectly but also retains its physical interpretability, which can be further integrated and validated in practical turbulent combustion simulations.